Neural Functional: Learning Function to Scalar Maps for Neural PDE Surrogates

Abstract: Many architectures for neural PDE surrogates have been proposed in recent years, largely based on neural networks or operator learning. In this work, we derive and propose a new architecture, the Neural Functional, which learns function to scalar mappings. Its implementation leverages insights from operator learning and neural fields, and we show the ability of neural functionals to implicitly learn functional derivatives. For the first time, this allows for an extension of Hamiltonian mechanics to neural PDE surrogates by learning the Hamiltonian functional and optimizing its functional derivatives. We demonstrate that the Hamiltonian Neural Functional can be an effective surrogate model through improved stability and conserving energy-like quantities on 1D and 2D PDEs. Beyond PDEs, functionals are prevalent in physics; functional approximation and learning with its gradients may find other uses, such as in molecular dynamics or design optimization.